ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate

C22H27N3O4 — CID 43953936

About ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate (PubChem CID 43953936) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate
• PubChem CID: 43953936
• Molecular Formula: C22H27N3O4
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.20
• IUPAC Name: ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1c(C)c(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c(C)n1C
• InChI: InChI=1S/C22H27N3O4/c1-5-29-22(28)20-13(2)19(14(3)23(20)4)21(27)24-10-15-9-16(12-24)17-7-6-8-18(26)25(17)11-15/h6-8,15-16H,5,9-12H2,1-4H3
• InChIKey: XJODLRURUNDQHR-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 73.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate?

The IUPAC name of ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate (CID 43953936) is ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate?

The canonical SMILES for ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c(C)n1C.

What is the InChIKey of ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate?

The InChIKey is XJODLRURUNDQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-29-22(28)20-13(2)19(14(3)23(20)4)21(27)24-10-15-9-16(12-24)17-7-6-8-18(26)25(17)11-15/h6-8,15-16H,5,9-12H2,1-4H3.

What are the key properties of ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate?

ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate is sourced from PubChem (CID 43953936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).